The length_neutron save frame seemingly contains the bound coherent neutron scattering lengths of elements. However, it is not clear where this data were originally taken from. I have compared it with data from Table 4.4.4.1 in ITC Vol. C (2004) and there are some significant differences:
- Values for 26 elements differ (e.g. Mo: 6.95 vs 6.715).
- Some values in the ITC are given as complex numbers while in
templ_enum.cif all values are given as real numbers (e.g. values for Sm are given as "0.80(2) - 1.65(2)i" and "4.2" respectively).
- Some values which are left unspecified in ITC are given as 0 in
templ_enum.cif (e.g. for Po, At, Rn, Fr).
- Some values are only given in
templ_enum.cif (e.g. for Bk and Cf).
Since these values are (probably) intended to be used as defaults, it is quite important to track down the data source and explicitly record it in the temp_enum.cif file. This could be done by adding the _description.text attribute or introducing a new attribute altogether (e.g. _description.data_source).
The
length_neutronsave frame seemingly contains the bound coherent neutron scattering lengths of elements. However, it is not clear where this data were originally taken from. I have compared it with data from Table 4.4.4.1 in ITC Vol. C (2004) and there are some significant differences:templ_enum.cifall values are given as real numbers (e.g. values for Sm are given as "0.80(2) - 1.65(2)i" and "4.2" respectively).templ_enum.cif(e.g. for Po, At, Rn, Fr).templ_enum.cif(e.g. for Bk and Cf).Since these values are (probably) intended to be used as defaults, it is quite important to track down the data source and explicitly record it in the
temp_enum.ciffile. This could be done by adding the_description.textattribute or introducing a new attribute altogether (e.g._description.data_source).